The extended Hulburt–Hirschfelder-long-range oscillator model for direct-potential-fit analysis

    Research output: Contribution to journalArticlepeer-review

    Abstract

    In the present work, an extended Hulburt–Hirschfelder oscillator model is proposed as a means of simplifying potential energy functions for direct-potential-fit analyses. The new potential energy function is joined smoothly to the long-range inverse-power dispersion energy expression. The new model is employed in direct-potential-fits using spectroscopic line positions that involve the ground electronic states of the principal isotopologues of hydrogen iodide and carbon monoxide, and the ground and first singlet-sigma excited states of hydrogen fluoride and hydrogen chloride. The present methodology is found to lead to compact, flexible, and robust representations for the potential energy that compare favorably with the results of past work where more complicated models were employed.

    Original languageEnglish
    Article numbere25498
    JournalInternational Journal of Quantum Chemistry
    Volume118
    Issue number4
    DOIs
    Publication statusPublished - 15 Feb 2018

    Keywords

    • analytical diatomic potential
    • CO
    • direct-potential-fit
    • extended Hulburt–Hirschfelder oscillator
    • HCl
    • HF
    • HI

    Fingerprint

    Dive into the research topics of 'The extended Hulburt–Hirschfelder-long-range oscillator model for direct-potential-fit analysis'. Together they form a unique fingerprint.

    Cite this